(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide

C24H27F6N3OS — CID 135331948

IUPAC(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide
SMILESCC[C@@H](c1ccccc1)N(C)C(=O)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C24H27F6N3OS/c1-5-19(15-9-7-6-8-10-15)33(4)21(34)20(14(2)3)32-22(35)31-18-12-16(23(25,26)27)11-17(13-18)24(28,29)30/h6-14,19-20H,5H2,1-4H3,(H2,31,32,35)/t19-,20-/m0/s1
InChIKeyDKUSJJNDTXDYJS-PMACEKPBSA-N
MW519.56 g/mol
LogP6.64
Rot. Bonds7

About (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide

(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide (PubChem CID 135331948) has the molecular formula C24H27F6N3OS and a molecular weight of 519.56 g/mol. Its IUPAC name is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide
PubChem CID135331948
Molecular FormulaC24H27F6N3OS
Molecular Weight519.56 g/mol
Exact Mass519.18
IUPAC Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide
SMILESCC[C@@H](c1ccccc1)N(C)C(=O)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C24H27F6N3OS/c1-5-19(15-9-7-6-8-10-15)33(4)21(34)20(14(2)3)32-22(35)31-18-12-16(23(25,26)27)11-17(13-18)24(28,29)30/h6-14,19-20H,5H2,1-4H3,(H2,31,32,35)/t19-,20-/m0/s1
InChIKeyDKUSJJNDTXDYJS-PMACEKPBSA-N
XLogP6.64
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide
CID 135024080
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
CID 124652922
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea
CID 102503068
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea
CID 155445967
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-5-methylhexan-2-yl]thiourea
CID 89493468
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 101377090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide?
The IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide (CID 135331948) is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide.
What is the SMILES notation for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide?
The canonical SMILES for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide is CC[C@@H](c1ccccc1)N(C)C(=O)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide?
The InChIKey is DKUSJJNDTXDYJS-PMACEKPBSA-N. The full InChI is InChI=1S/C24H27F6N3OS/c1-5-19(15-9-7-6-8-10-15)33(4)21(34)20(14(2)3)32-22(35)31-18-12-16(23(25,26)27)11-17(13-18)24(28,29)30/h6-14,19-20H,5H2,1-4H3,(H2,31,32,35)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide?
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide has a molecular weight of 519.56 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide is sourced from PubChem (CID 135331948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).